Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3100 | 2015 |
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals L Kronik, T Stein, S Refaely-Abramson, R Baer Journal of Chemical Theory and Computation 8 (5), 1515-1531, 2012 | 896 | 2012 |
Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory T Stein, L Kronik, R Baer Journal of the American Chemical Society 131 (8), 2818-2820, 2009 | 882 | 2009 |
Tuned range-separated hybrids in density functional theory R Baer, E Livshits, U Salzner Annual review of physical chemistry 61 (1), 85-109, 2010 | 782 | 2010 |
Density functional theory with correct long-range asymptotic behavior R Baer, D Neuhauser Physical review letters 94 (4), 043002, 2005 | 493 | 2005 |
Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method T Stein, H Eisenberg, L Kronik, R Baer Physical review letters 105 (26), 266802, 2010 | 491 | 2010 |
A well-tempered density functional theory of electrons in molecules E Livshits, R Baer Physical Chemistry Chemical Physics 9 (23), 2932-2941, 2007 | 439 | 2007 |
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles T Stein, L Kronik, R Baer The Journal of chemical physics 131 (24), 2009 | 390 | 2009 |
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional S Refaely-Abramson, R Baer, L Kronik Physical Review B—Condensed Matter and Materials Physics 84 (7), 075144, 2011 | 355 | 2011 |
Electrical or photocontrol of the rotary motion of a metallacarborane MF Hawthorne, JI Zink, JM Skelton, MJ Bayer, C Liu, E Livshits, R Baer, ... Science 303 (5665), 1849-1851, 2004 | 319 | 2004 |
Quasiparticle Spectra from a Nonempirical Optimally Tuned<? format?> Range-Separated Hybrid Density Functional S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ... Physical review letters 109 (22), 226405, 2012 | 307 | 2012 |
Gap renormalization of molecular crystals from density-functional theory S Refaely-Abramson, S Sharifzadeh, M Jain, R Baer, JB Neaton, L Kronik Physical Review B—Condensed Matter and Materials Physics 88 (8), 081204, 2013 | 294 | 2013 |
Charge-transfer-like π→ π* excitations in time-dependent density functional theory: A conundrum and its solution N Kuritz, T Stein, R Baer, L Kronik Journal of chemical theory and computation 7 (8), 2408-2415, 2011 | 267 | 2011 |
Phase coherent electronics: a molecular switch based on quantum interference R Baer, D Neuhauser Journal of the American Chemical Society 124 (16), 4200-4201, 2002 | 243 | 2002 |
Koopmans’ springs to life U Salzner, R Baer The Journal of chemical physics 131 (23), 2009 | 231 | 2009 |
Curvature and frontier orbital energies in density functional theory T Stein, J Autschbach, N Govind, L Kronik, R Baer The journal of physical chemistry letters 3 (24), 3740-3744, 2012 | 179 | 2012 |
Sparsity of the density matrix in Kohn-Sham density functional theory and an assessment of linear system-size scaling methods R Baer, M Head-Gordon Physical review letters 79 (20), 3962, 1997 | 169 | 1997 |
Quantum interference in polycyclic hydrocarbon molecular wires D Walter, D Neuhauser, R Baer Chemical Physics 299 (1), 139-145, 2004 | 161 | 2004 |
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional DA Egger, S Weissman, S Refaely-Abramson, S Sharifzadeh, M Dauth, ... Journal of Chemical Theory and Computation 10 (5), 1934-1952, 2014 | 157 | 2014 |
Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic Approach D Neuhauser, Y Gao, C Arntsen, C Karshenas, E Rabani, R Baer Physical review letters 113 (7), 076402, 2014 | 154 | 2014 |